Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Thiamin synonyms

Aneurin; Vitamin B1; Antiberiberi factor; Thiamine


Graphical representations:


View large 3D structure

Molecular Formula: C12H17N4OS+

Natural Isotopic Abundance Mass: 265.3540314201

Mono-Isotopic Molecular Masses:

  • C12N14: 265.111758299
  • C13N14: 277.152016352
  • C12N15: 269.099897871
  • C13N15: 277.152016352

InChI string: InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/f/h13H2

IUPAC: 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol

PubChem Compound (CID): 1130
KEGG Compound ID: C00378
ChemIDplus: *na
CAS Registry number: 59-43-8

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,